Binding of an Oxide Layer to a Metal: The Case of Ti(10(1)over-bar0)/TiO2(100)
文献类型：期刊论文
| 作者 | L. G. Zhu ; Q. M. Hu ; R. Yang ; G. J. Ackland |
| 刊名 | Journal of Physical Chemistry C
 |
| 出版日期 | 2012 |
| 卷号 | 116期号:6页码:4224-4233 |
| 关键词 | total-energy calculations wave basis-set titanium-dioxide thermal-oxidation 100 surface rutile corrosion films microscopy interfaces |
| ISSN号 | 1932-7447 |
| 中文摘要 | We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, the Ti(10 (1) over bar0)/TiO2(100) interface has been chosen. We use the density functional pseudopotential method which gives good agreement with experiment for known properties of bulk and surface Ti and TiO2. Two geometries, a film-like model (with free surface in the structure) and a bulk-like model (with no free surface in the structure), are used to simulate the interface, in each case with different terminations of Ti and TiO2. For the single-oxygen interfaces, the interface energies obtained using these two models agree with each other; however, for the double-oxygen ones, the relative stability is quite different. The disturbance to the electronic structure is confined within a few atomic layers of the interface. The interfacial bonding is mainly ionic, and surprisingly, there is more charge transfer from Ti to 0 in the interface than in the bulk. In consequence, the Ti/TiO2 interface has stronger binding than the bulk of either material. This helps to explain why the oxide forms a stable, protective layer on Ti and Ti alloys. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60538]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | L. G. Zhu,Q. M. Hu,R. Yang,et al. Binding of an Oxide Layer to a Metal: The Case of Ti(10(1)over-bar0)/TiO2(100)[J]. Journal of Physical Chemistry C,2012,116(6):4224-4233. |
| APA | L. G. Zhu,Q. M. Hu,R. Yang,&G. J. Ackland.(2012).Binding of an Oxide Layer to a Metal: The Case of Ti(10(1)over-bar0)/TiO2(100).Journal of Physical Chemistry C,116(6),4224-4233. |
| MLA | L. G. Zhu,et al."Binding of an Oxide Layer to a Metal: The Case of Ti(10(1)over-bar0)/TiO2(100)".Journal of Physical Chemistry C 116.6(2012):4224-4233. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。